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Molecule
Pyridine, 1,2,3,6-Tetrahydro-4-Phenyl-, Hydrochloride (1:1)
CAS: 43064-12-6 · C11H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43064-12-6
- Molecular Formula
- C11H14ClN
- Molecular Mass
- 195.69 g/mol
Identifiers
CAS Registry Number
43064-12-6
SMILES
C1=C(c2ccccc2)CCNC1.Cl
InChI Key
POGWXTJNUCZEPR-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-6,12H,7-9H2;1H
Names and Synonyms
- Pyridine, 1,2,3,6-Tetrahydro-4-Phenyl-, Hydrochloride (1:1) Synonym
- Pyridine, 1,2,3,6-tetrahydro-4-phenyl-, hydrochloride (1:1) Synonym
- Pyridine, 1,2,3,6-tetrahydro-4-phenyl-, hydrochloride Synonym
- 4-Phenyl-1,2,5,6-tetrahydropyridine hydrochloride Synonym
- 1,2,3,6-Tetrahydro-4-phenylpyridine hydrochloride Synonym
- 4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.69 g/mol | CAS Common Chemistry |
| 195.69299999999998 g/mol | RDKit | |
| 195.693 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)C2=CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-6,12H,7-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=POGWXTJNUCZEPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-202 °C | CAS Common Chemistry |
| Name | Pyridine, 1,2,3,6-tetrahydro-4-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.4851000000000005 | RDKit |
| 2.4851 | RDKit | |
| Molar Refractivity | 59.153700000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 195.081477128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 195.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClN.
